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MMsINC code: MMs02504683

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C(=O)c1cc2c(nc1N)/C(/CCCC2)=C\c1ccccc1)CC

InChI:

InChI=1/C20H22N2O2/c1-2-24-20(23)17-13-16-11-7-6-10-15(18(16)22-19(17)21)12-14-8-4-3-5-9-14/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H2,21,22)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.958 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.37384	SlogP: 4.10747	Reactive groups: 0

Topological Properties
Globularity: 0.0367565	Sterimol/B1: 2.52269	Sterimol/B2: 4.21805	Sterimol/B3: 4.37088
Sterimol/B4: 5.846	Sterimol/L: 18.8158

Surface and Volume Properties
Accessible surface: 590.535	Positive charged surface: 399.791	Negative charged surface: 190.745	Volume: 322.625
Hydrophobic surface: 461.155	Hydrophilic surface: 129.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.